PubChemLite - Chembl269131 (C32H45N3O10)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C32H45N3O10/c1-9-11-33(12-10-2)32(38)45-20-23-19-34(30(36)21-15-24(39-3)28(43-7)25(16-21)40-4)13-14-35(23)31(37)22-17-26(41-5)29(44-8)27(18-22)42-6/h15-18,23H,9-14,19-20H2,1-8H3

InChIKey

HZWQZAAOTLGOMR-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-dipropylcarbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	632.31778	248.6
[M+Na]+	654.29972	249.3
[M-H]-	630.30322	255.5
[M+NH4]+	649.34432	246.9
[M+K]+	670.27366	251.3
[M+H-H2O]+	614.30776	235.5
[M+HCOO]-	676.30870	261.5
[M+CH3COO]-	690.32435	274.2
[M+Na-2H]-	652.28517	240.5
[M]+	631.30995	261.2
[M]-	631.31105	261.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.31778

248.6

[M+Na]+

654.29972

249.3

[M-H]-

630.30322

255.5

[M+NH4]+

649.34432

246.9

[M+K]+

670.27366

251.3

[M+H-H2O]+

614.30776

235.5

[M+HCOO]-

676.30870

261.5

[M+CH3COO]-

690.32435

274.2

[M+Na-2H]-

652.28517

240.5

[M]+

631.30995

261.2

[M]-

631.31105

261.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl269131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe